Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO
InChiKey
SOIJPGDNIWUEQU-KGLIPLIRSA-N
Route Signature
b59db47347bb108534e3155fed1fbb09038dbd61f1208aa048ea91213c88c2f1
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_4c702e71e06782f2c69ca16d",
"signature": "b59db47347bb108534e3155fed1fbb09038dbd61f1208aa048ea91213c88c2f1",
"contentHash": "4e40c926cf5729a8c94ea022de6af085085c6afbf1b189d59b29a836fe949163",
"length": 6,
"isConvergent": true
},
"target": {
"id": "sa_9b7b2e81dfa2ce1bffd587d4",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-047/190",
"moleculeId": "sa_2f8608dbc85f047075644da5",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_2f8608dbc85f047075644da5",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18639",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_2f8608dbc85f047075644da5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2f8608dbc85f047075644da5",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO",
"reactionStepId": "sa_756c45d666dd5aa687912101",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_756c45d666dd5aa687912101",
"reactionHash": "eae5c0c8f42aad0f5f329de750f5ce1e209d47c3f06aacd9971e3eb759519d56"
},
"children": [
{
"id": "18640",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_8e2ff7499021aeef28933ca5",
"parentId": "18639",
"isLeaf": false,
"molecule": {
"id": "sa_8e2ff7499021aeef28933ca5",
"inchikey": "YMQPSSGYWXIJPA-CVEARBPZSA-N",
"smiles": "COc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1[C@@H]1CCN(C)[C@H]1CO"
},
"smiles": "COc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1[C@@H]1CCN(C)[C@H]1CO",
"reactionStepId": "sa_114cc4ac0dc51002cce62268",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_114cc4ac0dc51002cce62268",
"reactionHash": "c282f07abeb61836a05af966f98aaf12d53706c721c625ae0b6c7a611cd0ddce"
},
"children": [
{
"id": "18641",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_44ce28506c757391da6189f7",
"parentId": "18640",
"isLeaf": false,
"molecule": {
"id": "sa_44ce28506c757391da6189f7",
"inchikey": "JJSDPGSJXCYILH-MNOVXSKESA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1C(C)=O"
},
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1C(C)=O",
"reactionStepId": "sa_d95cdef1a1f3c971c5f10b10",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d95cdef1a1f3c971c5f10b10",
"reactionHash": "304ae40cb5895be4c3a016e33c8d081db14a99f4cc838636e7420c6a0e3032c1"
},
"children": [
{
"id": "18642",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_ef54338df96a0bd89b420271",
"parentId": "18641",
"isLeaf": false,
"molecule": {
"id": "sa_ef54338df96a0bd89b420271",
"inchikey": "UYQMRAQWCFNNAV-NEPJUHHUSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(OC)c1"
},
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(OC)c1",
"reactionStepId": "sa_dedae665c1fea6ff9634cd90",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_dedae665c1fea6ff9634cd90",
"reactionHash": "110fc3ee9f806698a4d2c55903b1b94eaf49af7c77b2bb462b442b71ab8b20be"
},
"children": [
{
"id": "18643",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_9b11ae401c6dd0fbbc807f67",
"parentId": "18642",
"isLeaf": false,
"molecule": {
"id": "sa_9b11ae401c6dd0fbbc807f67",
"inchikey": "XSZBBJLZDJFILK-KGLIPLIRSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1"
},
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1",
"reactionStepId": "sa_4a05003376a12b44caa339c4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4a05003376a12b44caa339c4",
"reactionHash": "846b8987ea838dae4c6810a2eac221cb37ad4a7facd284abde72dd534ca8ad8f"
},
"children": [
{
"id": "18644",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_968a27a9cd2810ff5b160347",
"parentId": "18643",
"isLeaf": false,
"molecule": {
"id": "sa_968a27a9cd2810ff5b160347",
"inchikey": "MGNNDUKLPNLAFW-VXGBXAGGSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2O)c(OC)c1"
},
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2O)c(OC)c1",
"reactionStepId": "sa_5d636b2dded2d11c30100486",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5d636b2dded2d11c30100486",
"reactionHash": "b6191f852b00064560a37173deaca8cd9c1aacc512078506db48eea22c91d4b1"
},
"children": [
{
"id": "18645",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_f19dc55328bc2bc68f3b4a9c",
"parentId": "18644",
"isLeaf": true,
"molecule": {
"id": "sa_f19dc55328bc2bc68f3b4a9c",
"inchikey": "VWRZNLHDQXFHDR-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1"
},
"smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18646",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_89fc46643746b8820288e4b4",
"parentId": "18644",
"isLeaf": true,
"molecule": {
"id": "sa_89fc46643746b8820288e4b4",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"smiles": "[OH-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18647",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_1102418ec4e2761546a20beb",
"parentId": "18643",
"isLeaf": true,
"molecule": {
"id": "sa_1102418ec4e2761546a20beb",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-M",
"smiles": "CC(=O)[O-]"
},
"smiles": "CC(=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18648",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "18641",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "18649",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "18648",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18650",
"routeId": "sa_4c702e71e06782f2c69ca16d",
"moleculeId": "sa_e414e6ec4a4ab1e2329cdc8b",
"parentId": "18640",
"isLeaf": true,
"molecule": {
"id": "sa_e414e6ec4a4ab1e2329cdc8b",
"inchikey": "VAZWXPJOOFSNLB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "COC(=O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}